VMD-L Mailing List

From: Paul T. Bauman (pbauman_at_ices.utexas.edu)
Date: Fri Dec 08 2006 - 14:52:09 CST

Hello,

I'm trying to generate .psf file from my own molecular simulation code
and I can't find the specific detais of the file format so VMD will
accept it. Does anyone know where I can look to get the most detailed
account of what VMD wants in the .psf file?

Basically, I'm visualizing position of atoms as well as covalent bonds
using a .pdb format. Now, I want to color the atoms according to a real
valued number that I give it and I gather the best way to hack it is to
use a .psf file and specify my number as the charge and plot the color
according to charge. I've found a few examples here and there of a .psf
but I haven't gotten the format right yet (i.e. VMD errors when it trys
to read my version of the .psf file). Any help is most appreciated.
Thanks,

Paul